(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylbenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CED0276859)

Record Information
Version1.0
Creation Date2026-08-30 04:23:10 UTC
Update Date2026-08-30 04:23:10 UTC
Accession NumberCHEM322131
Identification
Common Name(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylbenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ClassSmall Molecule
Description
(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylbenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a chemical compound with the formula C21H20N2O4S and an average molecular weight of 396.50 g/mol. This substance has been identified in one recorded source: household cleaning and consumer products, specifically non-electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H20N2O4S
Average Molecular MassNot Available
Monoisotopic Mass396.114 g/mol
CAS Registry Number304-43-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1(C(N2C(S1)C(C2=O)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)C(=O)O)C
InChI IdentifierInChI=1S/C21H20N2O4S/c1-21(2)16(20(26)27)23-18(25)15(19(23)28-21)22-17(24)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
InChI KeyBBQSZMJQBZBHAO-JTDSTZFVSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1872.0Log mg/kg[1100:3300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-lactamase ACC-4A4ZYU9Escherichia coliPredicted (SEA)0.0778492
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)87.8918
Click to view 3D structureEfflux transporterQ3S5C3Salmonella newportPredicted (SEA)0.155698
Click to view 3D structureClass C beta-lactamase CMY-36Q48435Klebsiella pneumoniaePredicted (SEA)0.155698
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)50.2127
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)3.65891
Gastrin/cholecystokinin type B receptor structureClick to view 3D structureGastrin/cholecystokinin type B receptorP32239HumansPredicted (SEA)224.284
Click to view 3D structureCholecystokinin receptor type AP30551Rattus norvegicusPredicted (SEA)172.28
Cholecystokinin receptor type A structureClick to view 3D structureCholecystokinin receptor type AP32238HumansPredicted (SEA)196.803
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)3546.34
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)1.94623
Speckle-type POZ protein structureClick to view 3D structureSpeckle-type POZ proteinO43791HumansPredicted (SEA)4.9045
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)0.856341
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)0.856341
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)0.856341
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)0.856341
Click to view 3D structureType-1 angiotensin II receptor BP29089Rattus norvegicusPredicted (SEA)158.423
Click to view 3D structureGastrin/cholecystokinin type B receptorP30553Rattus norvegicusPredicted (SEA)238.219
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)2928.53
Click to view 3D structureVasopressin V2 receptorQ00788Rattus norvegicusPredicted (SEA)240.243
Click to view 3D structureBeta-ketoacyl-[acyl-carrier-protein] synthase IIIP68795Staphylococcus aureus subsp. aureus Mu50Predicted (SEA)91.2393
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)3576.39
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)47.7994
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)2745.35
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)3970.54
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available